2-(4-methylphenoxy)-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]ethanone

C23H31N2O5+ — CID 7344637

IUPAC2-(4-methylphenoxy)-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]ethanone
SMILESCOc1cc(C[NH+]2CCN(C(=O)COc3ccc(C)cc3)CC2)cc(OC)c1OC
InChIInChI=1S/C23H30N2O5/c1-17-5-7-19(8-6-17)30-16-22(26)25-11-9-24(10-12-25)15-18-13-20(27-2)23(29-4)21(14-18)28-3/h5-8,13-14H,9-12,15-16H2,1-4H3/p+1
InChIKeyFJASCRDUKUPNEW-UHFFFAOYSA-O
MW415.51 g/mol
LogP1.33
Rot. Bonds8

About 2-(4-methylphenoxy)-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]ethanone

2-(4-methylphenoxy)-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]ethanone (PubChem CID 7344637) has the molecular formula C23H31N2O5+ and a molecular weight of 415.51 g/mol. Its IUPAC name is 2-(4-methylphenoxy)-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-methylphenoxy)-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]ethanone
PubChem CID7344637
Molecular FormulaC23H31N2O5+
Molecular Weight415.51 g/mol
Exact Mass415.22
IUPAC Name2-(4-methylphenoxy)-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]ethanone
SMILESCOc1cc(C[NH+]2CCN(C(=O)COc3ccc(C)cc3)CC2)cc(OC)c1OC
InChIInChI=1S/C23H30N2O5/c1-17-5-7-19(8-6-17)30-16-22(26)25-11-9-24(10-12-25)15-18-13-20(27-2)23(29-4)21(14-18)28-3/h5-8,13-14H,9-12,15-16H2,1-4H3/p+1
InChIKeyFJASCRDUKUPNEW-UHFFFAOYSA-O
XLogP1.33
TPSA61.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(4-methylphenoxy)-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]ethanone with MolForge

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Related Compounds

2-(4-methylphenoxy)-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 4743854
[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 4754056
1-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-(4-methylphenoxy)ethanone
CID 4743867
ethyl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-carboxylate
CID 7444750
1-[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-2-phenoxyethanone
CID 4754584
3,4,5-trimethoxy-N-[1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl]benzamide
CID 108549305
2-(4-methoxyphenoxy)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]ethanone
CID 2877882
pyridin-4-yl-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4753894
[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone chloride
CID 28752
2-(4-chlorophenoxy)-1-[4-[(4-ethylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 7330223
1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid
CID 52994591
naphthalen-1-yl-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 7324221

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]ethanone?
The IUPAC name of 2-(4-methylphenoxy)-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]ethanone (CID 7344637) is 2-(4-methylphenoxy)-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]ethanone.
What is the SMILES notation for 2-(4-methylphenoxy)-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]ethanone?
The canonical SMILES for 2-(4-methylphenoxy)-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]ethanone is COc1cc(C[NH+]2CCN(C(=O)COc3ccc(C)cc3)CC2)cc(OC)c1OC.
What is the InChIKey of 2-(4-methylphenoxy)-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]ethanone?
The InChIKey is FJASCRDUKUPNEW-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H30N2O5/c1-17-5-7-19(8-6-17)30-16-22(26)25-11-9-24(10-12-25)15-18-13-20(27-2)23(29-4)21(14-18)28-3/h5-8,13-14H,9-12,15-16H2,1-4H3/p+1.
What are the key properties of 2-(4-methylphenoxy)-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]ethanone?
2-(4-methylphenoxy)-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]ethanone has a molecular weight of 415.51 g/mol, XLogP of 1.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenoxy)-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]ethanone is sourced from PubChem (CID 7344637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).